ChemSpider 2D Image | 4-(4-Methoxyphenyl)-9-[4-(2-methyl-2-propanyl)phenyl]-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one | C28H27NO4

4-(4-Methoxyphenyl)-9-[4-(2-methyl-2-propanyl)phenyl]-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one

  • Molecular FormulaC28H27NO4
  • Average mass441.518 Da
  • Monoisotopic mass441.194000 Da
  • ChemSpider ID1396815

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2H,8H-Pyrano[2,3-f][1,3]benzoxazin-2-one, 9-[4-(1,1-dimethylethyl)phenyl]-9,10-dihydro-4-(4-methoxyphenyl)- [ACD/Index Name]
4-(4-Methoxyphenyl)-9-[4-(2-methyl-2-propanyl)phenyl]-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-on [German] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-9-[4-(2-methyl-2-propanyl)phenyl]-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one [ACD/IUPAC Name]
4-(4-Méthoxyphényl)-9-[4-(2-méthyl-2-propanyl)phényl]-9,10-dihydro-2H,8H-chroméno[8,7-e][1,3]oxazin-2-one [French] [ACD/IUPAC Name]
3-(4-tert-Butyl-phenyl)-8-(4-methoxy-phenyl)-3,4-dihydro-2H-1,5-dioxa-3-aza-phenanthren-6-one
859107-71-4 [RN]
9-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
9-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one
9-[4-(tert-butyl)phenyl]-4-(4-methoxyphenyl)-8H,10H-chromeno[8,7-e]1,3-oxazaperhydroin-2-one
AC1LXFDL
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 633.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 337.1±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 126.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.38
    ACD/LogD (pH 5.5): 6.08
    ACD/BCF (pH 5.5): 24443.70
    ACD/KOC (pH 5.5): 48142.43
    ACD/LogD (pH 7.4): 6.08
    ACD/BCF (pH 7.4): 24464.69
    ACD/KOC (pH 7.4): 48183.79
    Polar Surface Area: 48 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 363.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-013  (Modified Grain method)
    Subcooled liquid VP: 2.19E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01088
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0060881 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.096E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -9.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5862
   Biowin2 (Non-Linear Model)     :   0.7972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7805  (months      )
   Biowin4 (Primary Survey Model) :   3.1525  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1696
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5186
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.92E-008 Pa (2.19E-010 mm Hg)
  Log Koa (Koawin est  ): 15.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.4185 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.246 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.629E+005
      Log Koc:  5.420 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.979 (BCF = 9538)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.147E+007  hours   (2.145E+006 days)
    Half-Life from Model Lake : 5.615E+008  hours   (2.34E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00576         0.486        1000       
   Water     2.77            1.44e+003    1000       
   Soil      36.4            2.88e+003    1000       
   Sediment  60.8            1.3e+004     0          
     Persistence Time: 3.9e+003 hr

    Click to predict properties on the Chemicalize site


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